Alternatives and similar repositories for combined-gnn

Users that are interested in combined-gnn are comparing it to the libraries listed below

• lamalab-org / structuregraph-helpers
  Helpers for working with pymatgen structure graphs.
  ☆12Updated 6 months ago
• ciankingston / mordred_descriptors
  ☆11Updated 3 years ago
• espottesmith / MPcat
  An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…
  ☆13Updated last year
• nomad-coe / matid
  MatID is a Python package for identifying and analyzing atomistic systems based on their structure.
  ☆13Updated this week
• ml-evs / this-material-does-not-exist
  Vote on whether you think predicted crystal structures could be synthesised
  ☆18Updated last year
• Fung-Lab / StructRepGen
  Atomic Structure Generation from Reconstructing Structural Fingerprints
  ☆15Updated 2 years ago
• ihalage / analogmat
  Unsupervised fingerprinting of disordered solids leading to analogical materials discovery.
  ☆10Updated 2 years ago
• henryorton / paramagpy
  Calculating paramagnetic NMR effects in proteins
  ☆10Updated 3 years ago
• molmd / mispr
  A software for automating materials science computations
  ☆31Updated 2 months ago
• BlauGroup / mrnet
  Mr. Network is a python reaction-network for molecular systems
  ☆11Updated 3 years ago
• fonsecag / FFAST
  ☆12Updated 5 months ago
• EPiCs-group / chemspax
  A Python tool for local chemical space exploration of any structure based on their 3D geometry
  ☆13Updated 10 months ago
• zhenpengyao / Supramolecular_VAE
  ☆33Updated 5 years ago
• e3nn / e3nn-tutorial-mrs-fall-2021
  e3nn tutorial for Materials Research Society Fall Meeting 2021
  ☆13Updated 3 years ago
• icanswim / qchem
  An exploration of the state of the art in the application of data science to quantum chemistry.
  ☆13Updated this week
• aryandeshwal / BO_of_COFs
  Python code for the paper Bayesian Optimization of Nanoporous Materials.
  ☆23Updated 2 years ago
• coleygroup / QM-augmented_GNN
  ☆20Updated 2 years ago
• bjmorgan / site-analysis
  Analysing molecular dynamics simulations of crystalline materials using site occupations
  ☆18Updated 3 weeks ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated this week
• t-young31 / gap-train
  Gaussian Approximation Potential Training
  ☆17Updated 3 years ago
• BingqingCheng / Mapping-the-space-of-materials-and-molecules
  ☆10Updated 4 years ago
• ferchault / APDFT
  APDFT calculates quantumchemical results for many molecules at once.
  ☆14Updated 2 years ago
• eltonpan / zeosyn_gen
  DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning
  ☆13Updated 3 months ago
• BlauGroup / HiPRGen
  ☆26Updated 9 months ago
• orlandoacevedo / GAML
  Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
  ☆15Updated 4 years ago
• a-ws-m / unlockNN
  A Python package for adding uncertainties to neural network models of chemical systems.
  ☆26Updated 3 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 3 years ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆17Updated 2 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆44Updated 2 months ago
• aimat-lab / ChemMatData
  An overview over chemical datasets and where to find them
  ☆17Updated 2 years ago